THE ENERGY MINIMIZATION, FOR THE STUDENTS OF M.PHARM, B.PHARM AND OTHERS USEFUL FOR ACADEMIC TOO. THE PRESENT DATA IS MOST USEFUL FOR PHARMACY PURPOSE.
Molecular Mechanics in Molecular ModelingAkshay Kank
In this slide you learn about the computational chemistry and its role in designing a drug molecule. Also learn concept about the molecular mechanics and its application to Computer Aided Drug Design. difference between the Quantum mechanics and Molecular Mechanics.
Quantum Mechanics in Molecular modelingAkshay Kank
This slides gives you the information related to computer aided drug design and its application in drug discovery. Also you learn the Quantum mechanics related to the molecular mechanics. Theory related to molecular modeling and how the molecular modeling helps in drug discovery.
THE ENERGY MINIMIZATION, FOR THE STUDENTS OF M.PHARM, B.PHARM AND OTHERS USEFUL FOR ACADEMIC TOO. THE PRESENT DATA IS MOST USEFUL FOR PHARMACY PURPOSE.
Molecular Mechanics in Molecular ModelingAkshay Kank
In this slide you learn about the computational chemistry and its role in designing a drug molecule. Also learn concept about the molecular mechanics and its application to Computer Aided Drug Design. difference between the Quantum mechanics and Molecular Mechanics.
Quantum Mechanics in Molecular modelingAkshay Kank
This slides gives you the information related to computer aided drug design and its application in drug discovery. Also you learn the Quantum mechanics related to the molecular mechanics. Theory related to molecular modeling and how the molecular modeling helps in drug discovery.
Energy minimization methods - Molecular ModelingChandni Pathak
Methods to minimize the energy of molecules during drug designing - Computational chemistry. According to the PCI syllabus, B.Pharm 8th Sem - Computer-Aided Drug Design (CADD).
PREDICTION AND ANALYSIS OF ADMET PROPERTIES OF NEW.pptxMO.SHAHANAWAZ
Detail about PREDICTION AND ANALYSIS OF ADMET PROPERTIES OF NEW MOLECULES AND IT’S IMPORTANCE IN DRUG DISCOVERY, including DESCRIPTORS OF ADMET PREDICTION, DATASETS USED IN ADMET PREDICTION
CADD UNIT V - Molecular Modeling: Introduction to molecular mechanics and quantum mechanics.Energy Minimization methods and Conformational Analysis, global conformational minima determination.
Pharmacophore mapping and virtual screening(CADD) ppt.pptxMZzaddy
Pharmacophore mapping is a technique used in drug discovery to identify the key chemical and structural features of a molecule that are necessary for it to interact with a biological target in a specific way. It involves the identification and mapping of specific functional groups, atom types, and other molecular properties that are required for binding to the target. Pharmacophore mapping is often used in combination with other computational techniques, such as molecular docking and molecular dynamics simulations, to identify and optimize potential drug candidates.
Virtual screening is a computational method used in drug discovery to search large chemical databases for compounds that are likely to bind to a target of interest. Virtual screening involves the use of computational models, such as pharmacophore models, molecular docking, and molecular dynamics simulations, to predict the binding affinity and selectivity of a large number of compounds against the target. By screening virtual chemical libraries, virtual screening allows the rapid identification of potential drug candidates, which can then be further tested and optimized using experimental methods. Virtual screening is an important tool in drug discovery, as it can significantly reduce the time and costs associated with traditional drug discovery methods.
Pharmacophore Mapping and Virtual Screening (Computer aided Drug design)AkshayYadav176
Pharmacophore Mapping and Virtual Screening (Computer aided Drug design)
Concept of pharmacophore, Pharmacophore mapping, Identification of pharmacophore features and pharmacophore modeling, Conformation search used in pharmacophore mapping, Virtual screening.
MOLECULAR DOCKING AND DRUG RECEPTOR INTERACTION AGENT ACTING.pptxMO.SHAHANAWAZ
Point to point M.pharm CADD presentation on MOLECULAR DOCKING AND DRUG RECEPTOR INTERACTION AGENT ACTING, Dihydro Folate reductase Inhibiter (Methotrexate)
Energy minimization methods - Molecular ModelingChandni Pathak
Methods to minimize the energy of molecules during drug designing - Computational chemistry. According to the PCI syllabus, B.Pharm 8th Sem - Computer-Aided Drug Design (CADD).
PREDICTION AND ANALYSIS OF ADMET PROPERTIES OF NEW.pptxMO.SHAHANAWAZ
Detail about PREDICTION AND ANALYSIS OF ADMET PROPERTIES OF NEW MOLECULES AND IT’S IMPORTANCE IN DRUG DISCOVERY, including DESCRIPTORS OF ADMET PREDICTION, DATASETS USED IN ADMET PREDICTION
CADD UNIT V - Molecular Modeling: Introduction to molecular mechanics and quantum mechanics.Energy Minimization methods and Conformational Analysis, global conformational minima determination.
Pharmacophore mapping and virtual screening(CADD) ppt.pptxMZzaddy
Pharmacophore mapping is a technique used in drug discovery to identify the key chemical and structural features of a molecule that are necessary for it to interact with a biological target in a specific way. It involves the identification and mapping of specific functional groups, atom types, and other molecular properties that are required for binding to the target. Pharmacophore mapping is often used in combination with other computational techniques, such as molecular docking and molecular dynamics simulations, to identify and optimize potential drug candidates.
Virtual screening is a computational method used in drug discovery to search large chemical databases for compounds that are likely to bind to a target of interest. Virtual screening involves the use of computational models, such as pharmacophore models, molecular docking, and molecular dynamics simulations, to predict the binding affinity and selectivity of a large number of compounds against the target. By screening virtual chemical libraries, virtual screening allows the rapid identification of potential drug candidates, which can then be further tested and optimized using experimental methods. Virtual screening is an important tool in drug discovery, as it can significantly reduce the time and costs associated with traditional drug discovery methods.
Pharmacophore Mapping and Virtual Screening (Computer aided Drug design)AkshayYadav176
Pharmacophore Mapping and Virtual Screening (Computer aided Drug design)
Concept of pharmacophore, Pharmacophore mapping, Identification of pharmacophore features and pharmacophore modeling, Conformation search used in pharmacophore mapping, Virtual screening.
MOLECULAR DOCKING AND DRUG RECEPTOR INTERACTION AGENT ACTING.pptxMO.SHAHANAWAZ
Point to point M.pharm CADD presentation on MOLECULAR DOCKING AND DRUG RECEPTOR INTERACTION AGENT ACTING, Dihydro Folate reductase Inhibiter (Methotrexate)
A Global Approach with Cutoff Exponential Function, Mathematically Well Defin...Miltão Ribeiro
A global approach with cutoff exponential functions is used to obtain the Casimir energy of a massless scalar field in the presence of a spherical shell. The proposed method, mathematically well defined at the outset, makes use of two regulators, one of them to make the sum of the orders
of Bessel functions finite and the other to regularize the integral involving the zeros of Bessel function. This procedure ensures a consistent mathematical handling in the calculations of the Casimir energy and allows a major comprehension on the regularization process when nontrivial symmetries are under consideration. In particular, we determine the Casimir energy of a scalar field, showing all kinds of divergences. We consider separately the contributions of the inner and outer regions of a spherical shell and show that the results obtained are in agreement with those known in the literature, and this gives a confirmation for the consistence of the proposed approach. The choice of the scalar field was due to its simplicity in terms of physical quantity spin.
Publication Name: Advances in High Energy Physics.
Author: M.S.R. Miltão and Franz A. Farias.
Energy Grid Theorem.
«For a stable electrical network without sources and energy storage the value of its streams coincide with the solution of optimization task of energy streams across the network with minimal losses».
Computational Chemistry aspects of Molecular Mechanics and Dynamics have been discussed in this presentation. Useful for the Undergraduate and Postgraduate students of Pharmacy, Drug Design and Computational Chemistry
Casimir energy for a double spherical shell: A global mode sum approachMiltão Ribeiro
In this work we study the configuration of two perfectly conducting spherical shells. This is a problem of basic importance to make possible development of experimental apparatuses that they make possible to measure the spherical Casimir effect, an open subject. We apply the mode sum method via cutoff exponential function regularization with two independent parameters: one to regularize the infinite order sum of the Bessel functions; other, to regularize the integral that becomes related, due to the argument theorem, with the infinite zero sum of the Bessel functions. We obtain a general expression of the Casimir energy as a quadrature sum. We investigate two immediate limit cases as a consistency test of the expression obtained: that of a spherical shell and that of two parallel plates. In the approximation of a thin spherical shell we obtain an expression that allows to relate our result with that of the proximity-force approximation, supplying a correction to this result.
Determining optimal location and size of capacitors in radial distribution ne...IJECEIAES
In this study, the problem of optimal capacitor location and size determination (OCLSD) in radial distribution networks for reducing losses is unraveled by moth swarm algorithm (MSA). MSA is one of the most powerful meta-heuristic algorithm that is taken from the inspiration of the food source finding behavior of moths. Four study cases of installing different numbers of capacitors in the 15-bus radial distribution test system including two, three, four and five capacitors areemployed to run the applied MSA for an investigation of behavior and assessment of performances. Power loss and the improvement of voltage profile obtained by MSA are compared with those fromother methods. As a result, it can be concluded that MSA can give a good truthful and effective solution method for OCLSD problem.
This presentation explores a brief idea about the structural and functional attributes of nucleotides, the structure and function of genetic materials along with the impact of UV rays and pH upon them.
(May 29th, 2024) Advancements in Intravital Microscopy- Insights for Preclini...Scintica Instrumentation
Intravital microscopy (IVM) is a powerful tool utilized to study cellular behavior over time and space in vivo. Much of our understanding of cell biology has been accomplished using various in vitro and ex vivo methods; however, these studies do not necessarily reflect the natural dynamics of biological processes. Unlike traditional cell culture or fixed tissue imaging, IVM allows for the ultra-fast high-resolution imaging of cellular processes over time and space and were studied in its natural environment. Real-time visualization of biological processes in the context of an intact organism helps maintain physiological relevance and provide insights into the progression of disease, response to treatments or developmental processes.
In this webinar we give an overview of advanced applications of the IVM system in preclinical research. IVIM technology is a provider of all-in-one intravital microscopy systems and solutions optimized for in vivo imaging of live animal models at sub-micron resolution. The system’s unique features and user-friendly software enables researchers to probe fast dynamic biological processes such as immune cell tracking, cell-cell interaction as well as vascularization and tumor metastasis with exceptional detail. This webinar will also give an overview of IVM being utilized in drug development, offering a view into the intricate interaction between drugs/nanoparticles and tissues in vivo and allows for the evaluation of therapeutic intervention in a variety of tissues and organs. This interdisciplinary collaboration continues to drive the advancements of novel therapeutic strategies.
Deep Behavioral Phenotyping in Systems Neuroscience for Functional Atlasing a...Ana Luísa Pinho
Functional Magnetic Resonance Imaging (fMRI) provides means to characterize brain activations in response to behavior. However, cognitive neuroscience has been limited to group-level effects referring to the performance of specific tasks. To obtain the functional profile of elementary cognitive mechanisms, the combination of brain responses to many tasks is required. Yet, to date, both structural atlases and parcellation-based activations do not fully account for cognitive function and still present several limitations. Further, they do not adapt overall to individual characteristics. In this talk, I will give an account of deep-behavioral phenotyping strategies, namely data-driven methods in large task-fMRI datasets, to optimize functional brain-data collection and improve inference of effects-of-interest related to mental processes. Key to this approach is the employment of fast multi-functional paradigms rich on features that can be well parametrized and, consequently, facilitate the creation of psycho-physiological constructs to be modelled with imaging data. Particular emphasis will be given to music stimuli when studying high-order cognitive mechanisms, due to their ecological nature and quality to enable complex behavior compounded by discrete entities. I will also discuss how deep-behavioral phenotyping and individualized models applied to neuroimaging data can better account for the subject-specific organization of domain-general cognitive systems in the human brain. Finally, the accumulation of functional brain signatures brings the possibility to clarify relationships among tasks and create a univocal link between brain systems and mental functions through: (1) the development of ontologies proposing an organization of cognitive processes; and (2) brain-network taxonomies describing functional specialization. To this end, tools to improve commensurability in cognitive science are necessary, such as public repositories, ontology-based platforms and automated meta-analysis tools. I will thus discuss some brain-atlasing resources currently under development, and their applicability in cognitive as well as clinical neuroscience.
THE IMPORTANCE OF MARTIAN ATMOSPHERE SAMPLE RETURN.Sérgio Sacani
The return of a sample of near-surface atmosphere from Mars would facilitate answers to several first-order science questions surrounding the formation and evolution of the planet. One of the important aspects of terrestrial planet formation in general is the role that primary atmospheres played in influencing the chemistry and structure of the planets and their antecedents. Studies of the martian atmosphere can be used to investigate the role of a primary atmosphere in its history. Atmosphere samples would also inform our understanding of the near-surface chemistry of the planet, and ultimately the prospects for life. High-precision isotopic analyses of constituent gases are needed to address these questions, requiring that the analyses are made on returned samples rather than in situ.
This pdf is about the Schizophrenia.
For more details visit on YouTube; @SELF-EXPLANATORY;
https://www.youtube.com/channel/UCAiarMZDNhe1A3Rnpr_WkzA/videos
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Cancer cell metabolism: special Reference to Lactate PathwayAADYARAJPANDEY1
Normal Cell Metabolism:
Cellular respiration describes the series of steps that cells use to break down sugar and other chemicals to get the energy we need to function.
Energy is stored in the bonds of glucose and when glucose is broken down, much of that energy is released.
Cell utilize energy in the form of ATP.
The first step of respiration is called glycolysis. In a series of steps, glycolysis breaks glucose into two smaller molecules - a chemical called pyruvate. A small amount of ATP is formed during this process.
Most healthy cells continue the breakdown in a second process, called the Kreb's cycle. The Kreb's cycle allows cells to “burn” the pyruvates made in glycolysis to get more ATP.
The last step in the breakdown of glucose is called oxidative phosphorylation (Ox-Phos).
It takes place in specialized cell structures called mitochondria. This process produces a large amount of ATP. Importantly, cells need oxygen to complete oxidative phosphorylation.
If a cell completes only glycolysis, only 2 molecules of ATP are made per glucose. However, if the cell completes the entire respiration process (glycolysis - Kreb's - oxidative phosphorylation), about 36 molecules of ATP are created, giving it much more energy to use.
IN CANCER CELL:
Unlike healthy cells that "burn" the entire molecule of sugar to capture a large amount of energy as ATP, cancer cells are wasteful.
Cancer cells only partially break down sugar molecules. They overuse the first step of respiration, glycolysis. They frequently do not complete the second step, oxidative phosphorylation.
This results in only 2 molecules of ATP per each glucose molecule instead of the 36 or so ATPs healthy cells gain. As a result, cancer cells need to use a lot more sugar molecules to get enough energy to survive.
Unlike healthy cells that "burn" the entire molecule of sugar to capture a large amount of energy as ATP, cancer cells are wasteful.
Cancer cells only partially break down sugar molecules. They overuse the first step of respiration, glycolysis. They frequently do not complete the second step, oxidative phosphorylation.
This results in only 2 molecules of ATP per each glucose molecule instead of the 36 or so ATPs healthy cells gain. As a result, cancer cells need to use a lot more sugar molecules to get enough energy to survive.
introduction to WARBERG PHENOMENA:
WARBURG EFFECT Usually, cancer cells are highly glycolytic (glucose addiction) and take up more glucose than do normal cells from outside.
Otto Heinrich Warburg (; 8 October 1883 – 1 August 1970) In 1931 was awarded the Nobel Prize in Physiology for his "discovery of the nature and mode of action of the respiratory enzyme.
WARNBURG EFFECT : cancer cells under aerobic (well-oxygenated) conditions to metabolize glucose to lactate (aerobic glycolysis) is known as the Warburg effect. Warburg made the observation that tumor slices consume glucose and secrete lactate at a higher rate than normal tissues.
Richard's entangled aventures in wonderlandRichard Gill
Since the loophole-free Bell experiments of 2020 and the Nobel prizes in physics of 2022, critics of Bell's work have retreated to the fortress of super-determinism. Now, super-determinism is a derogatory word - it just means "determinism". Palmer, Hance and Hossenfelder argue that quantum mechanics and determinism are not incompatible, using a sophisticated mathematical construction based on a subtle thinning of allowed states and measurements in quantum mechanics, such that what is left appears to make Bell's argument fail, without altering the empirical predictions of quantum mechanics. I think however that it is a smoke screen, and the slogan "lost in math" comes to my mind. I will discuss some other recent disproofs of Bell's theorem using the language of causality based on causal graphs. Causal thinking is also central to law and justice. I will mention surprising connections to my work on serial killer nurse cases, in particular the Dutch case of Lucia de Berk and the current UK case of Lucy Letby.
Observation of Io’s Resurfacing via Plume Deposition Using Ground-based Adapt...Sérgio Sacani
Since volcanic activity was first discovered on Io from Voyager images in 1979, changes
on Io’s surface have been monitored from both spacecraft and ground-based telescopes.
Here, we present the highest spatial resolution images of Io ever obtained from a groundbased telescope. These images, acquired by the SHARK-VIS instrument on the Large
Binocular Telescope, show evidence of a major resurfacing event on Io’s trailing hemisphere. When compared to the most recent spacecraft images, the SHARK-VIS images
show that a plume deposit from a powerful eruption at Pillan Patera has covered part
of the long-lived Pele plume deposit. Although this type of resurfacing event may be common on Io, few have been detected due to the rarity of spacecraft visits and the previously low spatial resolution available from Earth-based telescopes. The SHARK-VIS instrument ushers in a new era of high resolution imaging of Io’s surface using adaptive
optics at visible wavelengths.
Richard's aventures in two entangled wonderlandsRichard Gill
Since the loophole-free Bell experiments of 2020 and the Nobel prizes in physics of 2022, critics of Bell's work have retreated to the fortress of super-determinism. Now, super-determinism is a derogatory word - it just means "determinism". Palmer, Hance and Hossenfelder argue that quantum mechanics and determinism are not incompatible, using a sophisticated mathematical construction based on a subtle thinning of allowed states and measurements in quantum mechanics, such that what is left appears to make Bell's argument fail, without altering the empirical predictions of quantum mechanics. I think however that it is a smoke screen, and the slogan "lost in math" comes to my mind. I will discuss some other recent disproofs of Bell's theorem using the language of causality based on causal graphs. Causal thinking is also central to law and justice. I will mention surprising connections to my work on serial killer nurse cases, in particular the Dutch case of Lucia de Berk and the current UK case of Lucy Letby.
Slide 1: Title Slide
Extrachromosomal Inheritance
Slide 2: Introduction to Extrachromosomal Inheritance
Definition: Extrachromosomal inheritance refers to the transmission of genetic material that is not found within the nucleus.
Key Components: Involves genes located in mitochondria, chloroplasts, and plasmids.
Slide 3: Mitochondrial Inheritance
Mitochondria: Organelles responsible for energy production.
Mitochondrial DNA (mtDNA): Circular DNA molecule found in mitochondria.
Inheritance Pattern: Maternally inherited, meaning it is passed from mothers to all their offspring.
Diseases: Examples include Leber’s hereditary optic neuropathy (LHON) and mitochondrial myopathy.
Slide 4: Chloroplast Inheritance
Chloroplasts: Organelles responsible for photosynthesis in plants.
Chloroplast DNA (cpDNA): Circular DNA molecule found in chloroplasts.
Inheritance Pattern: Often maternally inherited in most plants, but can vary in some species.
Examples: Variegation in plants, where leaf color patterns are determined by chloroplast DNA.
Slide 5: Plasmid Inheritance
Plasmids: Small, circular DNA molecules found in bacteria and some eukaryotes.
Features: Can carry antibiotic resistance genes and can be transferred between cells through processes like conjugation.
Significance: Important in biotechnology for gene cloning and genetic engineering.
Slide 6: Mechanisms of Extrachromosomal Inheritance
Non-Mendelian Patterns: Do not follow Mendel’s laws of inheritance.
Cytoplasmic Segregation: During cell division, organelles like mitochondria and chloroplasts are randomly distributed to daughter cells.
Heteroplasmy: Presence of more than one type of organellar genome within a cell, leading to variation in expression.
Slide 7: Examples of Extrachromosomal Inheritance
Four O’clock Plant (Mirabilis jalapa): Shows variegated leaves due to different cpDNA in leaf cells.
Petite Mutants in Yeast: Result from mutations in mitochondrial DNA affecting respiration.
Slide 8: Importance of Extrachromosomal Inheritance
Evolution: Provides insight into the evolution of eukaryotic cells.
Medicine: Understanding mitochondrial inheritance helps in diagnosing and treating mitochondrial diseases.
Agriculture: Chloroplast inheritance can be used in plant breeding and genetic modification.
Slide 9: Recent Research and Advances
Gene Editing: Techniques like CRISPR-Cas9 are being used to edit mitochondrial and chloroplast DNA.
Therapies: Development of mitochondrial replacement therapy (MRT) for preventing mitochondrial diseases.
Slide 10: Conclusion
Summary: Extrachromosomal inheritance involves the transmission of genetic material outside the nucleus and plays a crucial role in genetics, medicine, and biotechnology.
Future Directions: Continued research and technological advancements hold promise for new treatments and applications.
Slide 11: Questions and Discussion
Invite Audience: Open the floor for any questions or further discussion on the topic.
Multi-source connectivity as the driver of solar wind variability in the heli...Sérgio Sacani
The ambient solar wind that flls the heliosphere originates from multiple
sources in the solar corona and is highly structured. It is often described
as high-speed, relatively homogeneous, plasma streams from coronal
holes and slow-speed, highly variable, streams whose source regions are
under debate. A key goal of ESA/NASA’s Solar Orbiter mission is to identify
solar wind sources and understand what drives the complexity seen in the
heliosphere. By combining magnetic feld modelling and spectroscopic
techniques with high-resolution observations and measurements, we show
that the solar wind variability detected in situ by Solar Orbiter in March
2022 is driven by spatio-temporal changes in the magnetic connectivity to
multiple sources in the solar atmosphere. The magnetic feld footpoints
connected to the spacecraft moved from the boundaries of a coronal hole
to one active region (12961) and then across to another region (12957). This
is refected in the in situ measurements, which show the transition from fast
to highly Alfvénic then to slow solar wind that is disrupted by the arrival of
a coronal mass ejection. Our results describe solar wind variability at 0.5 au
but are applicable to near-Earth observatories.
3. Introduction
• energy minimization is the process of finding an arrangement
in space of a collection of atoms where, according to some
computational model of chemical bonding, the net inter-
atomic force on each atom is acceptably close to zero and the
position on the potential energy surface (PES) is a stationary
point.
single molecule, an ion,
a transition state or even a
collection of any of these
Quantum mechanics
Jul 24, 2018 3
4. General Terms
• A potential energy surface (PES) describes the
energy of a system, especially a collection of atoms, in
terms of certain parameters, normally the positions of
theatoms.
Explores properties of structures
Jul 24, 2018 4
5. Forexample
•When optimizing the geometry
of a water molecule, our aim is
to obtain thehydrogen-oxygen
bond lengths and thehydrogen-
oxygen-hydrogen bond angle
which minimizetheforcesthat
would otherwisebepulling atoms
together or pushing them apart.
Fig1: PES for water molecule: Shows the energy minimum
corresponding to optimized molecular structure for water- O-H bond
length of 0.0958nm and H-O-H bond angle of 104.5°
Jul 24, 2018 5
6. Significance of geometry
optimization
• Physically significant structures.
• Optimized structures often correspond to a substance as it is
found in nature.
• Optimized structurescan beused in avariety of
experimental and theoretical investigationsin thefieldsof
chemical structure, thermodynamics,chemicalkinetics.
Jul 24, 2018 6
7. Molecular Geometry and
Mathematical Interpretation
Thegeometry of aset of atoms
Vector of theatoms' positions
Described byDescribed by
Single
atom
Cartesian
Coordinates
Cartesian
Coordinates
Molecule
Internal
Coordinates
Internal
Coordinates
Bond lengths , Bond
Angles , Dihedral Angles
Bond lengths , Bond
Angles , Dihedral Angles
Jul 24, 2018 7
8. Mathematical Interpretation
• r– A vectorthe describes the atoms' positions
• E(r) – Energy as a function of position
• Mathematically, our aim is to to find the
value of r for which E(r) is at a local
minimum.
Smallest value of a function
Obtained by calculating
∂E/∂r
Jul 24, 2018 8
9. Mathematical Interpretation
• Second aim is to find the curvature of the
PES at r.
Obtained by calculating
∂∂E/∂ri∂rj
Hessian matrixHessian matrixJul 24, 2018 9
10. Thecomputational model that providesan approximate E(r) could bebased
on
1. Quantum mechanics
2. Forcefields
3. Or acombination of thosein caseof QM/MM.
Using thiscomputational model and an initial information of thecorrect
geometry, an iterativeoptimization procedureisfollowed, for example:
Calculate the force on each atom (that is, -∂ E/∂ r).
If the force is less than some threshold, finish.
Otherwise, move the atoms by some computed step .
Repeat from the start.
Jul 24, 2018 10
13. Steepest Descent
Jul 24, 2018 13
Fig2 : Steepest descent
• Slow near minimum.
• Used for structures away
from minimum.
• Used asrough and
introductory method
followed by moreadvanced
methods.
